Results 1 to 10 of about 693 (91)

Graph isomorphism-based algorithm for cross-checking chemical and crystallographic descriptions [PDF]

Journal of Cheminformatics, 2023
Published reports of chemical compounds often contain multiple machine-readable descriptions which may supplement each other in order to yield coherent and complete chemical representations.
Andrius Merkys, Antanas Vaitkus, Algirdas Grybauskas, Aleksandras Konovalovas, Miguel Quirós, Saulius Gražulis   +5 more
doaj   +2 more sources

Automated Data Merging, Analysis and Structure Solution in RAPD2 [PDF]

Structural Dynamics
In the current regime of fast data acquisition and vast computing power, automated data processing coupled to data analysis and structure solution should be the norm.
Kay Perry, Frank V Murphy, David Neau, Jonathan Schuermann   +3 more
doaj   +2 more sources

Strategies for mitigating radiation damage and improving data completeness in 3D electron diffraction of protein crystals. [PDF]

Acta Crystallogr D Struct Biol
This work demonstrates that multi‐position data acquisition mitigates radiation damage in electron diffraction of three‐dimensional protein crystals and that merging data from selected crystals in distinct orientations enhances completeness. Application of the two approaches enables high‐quality structural models to be obtained from limited or ...
Shaikhqasem A, Hamdi F, Machner L, Parthier C, Breithaupt C, Kyrilis FL, Feller SM, Kastritis PL, Stubbs MT.   +8 more
europepmc   +2 more sources

Computing the bridge length: the key ingredient in a continuous isometry classification of periodic point sets. [PDF]

Acta Crystallogr A Found Adv
We describe an efficient algorithm to compute the bridge length estimating the size of a complete isoset invariant, which classifies all periodic point sets under Euclidean motion.The fundamental model of any periodic crystal is a periodic set of points at all atomic centres.
McManus J, Kurlin V.
europepmc   +2 more sources

Multiple Dimerization Modes in Thiocarboxylate Paddlewheel Complexes: A Comprehensive View of Energy Landscapes from DFT Calculations and Statistics

Chemistry – A European Journal, EarlyView.
Staggered, square, and heavily bent dimers occur in the five known solvatomorphs of paddlewheel (PW) complex [PtVO(SOCPh)4]. These and other structural motifs are well within energetic reach due to the shallow potential energy surface that guides dimerization and are included in a revised classification of available structural data on heterobimetallic ...
Olga Mironova, Giacomo Bellini, Alessio Nicolini, Andrea Cornia   +3 more
wiley   +1 more source

Twisted 1‐ and 2‐Azaperopyrenes: Synthesis, Structure, and Properties

Chemistry – A European Journal, EarlyView.
ABSTRACT A synthesis of hitherto unknown 1‐ and 2‐azaperopyrenes, twisted nitrogen‐doped peropyrenes, is reported. The synthesis is based on a Brønsted acid‐mediated benzannulation of alkynes. Key alkyne intermediates are synthesized via two complementary routes, including a Pd/C‐catalyzed, copper‐ and amine‐free Sonogashira‐type coupling of (hetero ...
Ricardo Molenda, Arpine Vardanyan, Alexander Villinger, Peter Ehlers, Peter Langer   +4 more
wiley   +1 more source

π‐Expanded Fluoranthenes as Chromophores With Tailored Properties

Helvetica Chimica Acta, EarlyView.
A series of π‐expanded fluoranthene scaffolds selectively functionalized with electron donors and acceptors were synthesized. The evolution of the structural, optoelectronic, and redox properties in relation to substitution and cyclization was comprehensively studied both in experiment and in theory. The results identify the compounds as highly tunable
Silas C. Eiden, Erik Misselwitz, John Bergner, Frank Rominger, Milan Kivala   +4 more
wiley   +1 more source

Artificial intelligence streamlines scientific discovery of drug–target interactions

British Journal of Pharmacology, EarlyView.
Abstract Drug discovery is a complicated process through which new therapeutics are identified to prevent and treat specific diseases. Identification of drug–target interactions (DTIs) stands as a pivotal aspect within the realm of drug discovery and development. The traditional process of drug discovery, especially identification of DTIs, is marked by
Yuxin Yang, Feixiong Cheng
wiley   +1 more source

Crystal structure of plant γ‐glutamyl peptidase 1: implications for sulfur metabolism and secondary metabolite biosynthesis

The FEBS Journal, EarlyView.
The crystal structures of Arabidopsis thaliana γ‐glutamyl peptidase 1 (GGP1), including the covalent intermediate state, were determined. GGP1 is involved in both glutathione degradation in the primary metabolism and glutathione conjugate processing in the secondary metabolism of glucosinolate and camalexin biosynthesis.
Kosei Sone, Takehiro Ito, Hibiki Sawada, Chihaya Yamada, Toma Kashima, Akimasa Miyanaga, Naoko Ohkama‐Ohtsu, Shinya Fushinobu   +7 more
wiley   +1 more source

Syntheses and Structures of Water‐Soluble Model Complexes Related to the Active Site of Molybdenum and Tungsten‐Dependent Oxidoreductases

Zeitschrift für anorganische und allgemeine Chemie, Volume 652, Issue 1, January 6, 2026.
Complex salts with potassium counter cations and bisdithiolene oxido molybdate or tungstate anions are water tolerant and soluble in purely aqueous medium. Four different synthetic routes to water‐soluble complexes of the type K2[MOx(dt)2] (M = Mo, W; dt = ene‐1,2‐dithiolate, x = 1, 2) applicable to different ligand precursors are presented.
Sebastian Pätsch, Anna‐Lena Land, Caroline Hannah Paul, Benedict Josua Elvers, Marlen Redies, Christian Fischer, Carola Schulzke   +6 more
wiley   +1 more source